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    CAS 79349-82-9 manufacturers and suppliers on PharmaCompass

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    CAS 79349-82-9

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    CAS 79349-82-9
    Also known as: 79349-82-9, 7-avca, 7-amino-3-vinyl-3-cephem-4-carboxylic acid, (6r,7r)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Schembl5284761, Dtxsid80428501
    Molecular Formula
    C9H10N2O3S
    Molecular Weight
    226.25  g/mol
    InChI Key
    GQLGFBRMCCVQLU-SVGQVSJJSA-N
    1 2D Structure

    CAS 79349-82-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1
    2.1.3 InChI Key
    GQLGFBRMCCVQLU-SVGQVSJJSA-N
    2.1.4 Canonical SMILES
    C=CC1=C(N2C(C(C2=O)N)SC1)C(=O)O
    2.1.5 Isomeric SMILES
    C=CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 79349-82-9

    2. 7-avca

    3. 7-amino-3-vinyl-3-cephem-4-carboxylic Acid

    4. (6r,7r)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    5. Schembl5284761

    6. Dtxsid80428501

    7. Amy28675

    8. Zinc4554513

    9. Mfcd07782149

    10. Akos015892740

    11. Ac-5550

    12. (6r-trans)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    13. As-14226

    14. Cs-0144678

    15. 7beta-amino-3-vinyl-3-cephem-4-carboxylic Acid

    16. 349a829

    17. 7beta-amino-3-vinylcepham-3-ene-4-carboxylic Acid

    18. (6r,7r)-7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid

    2.3 Create Date
    2006-07-29
    3 Chemical and Physical Properties
    Molecular Weight 226.25 g/mol
    Molecular Formula C9H10N2O3S
    XLogP3-2.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass226.04121336 g/mol
    Monoisotopic Mass226.04121336 g/mol
    Topological Polar Surface Area109 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity391
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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